ID: ALA4450577
Chembl Id: CHEMBL4450577
PubChem CID: 155521059
Max Phase: Preclinical
Molecular Formula: C9H18ClN
Molecular Weight: 175.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCN1CCC[C@H](Cl)C1
Standard InChI: InChI=1S/C9H18ClN/c1-2-3-6-11-7-4-5-9(10)8-11/h9H,2-8H2,1H3/t9-/m0/s1
Standard InChI Key: ZEHJJPJBHNXIAR-VIFPVBQESA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 175.70 | Molecular Weight (Monoisotopic): 175.1128 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.82 | CX LogP: 2.64 | CX LogD: 1.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.60 | Np Likeness Score: -0.74 |
| 1. Carraro C, Francke A, Sosic A, Kohl F, Helbing T, De Franco M, Fabris D, Göttlich R, Gatto B.. (2019) Behind the Mirror: Chirality Tunes the Reactivity and Cytotoxicity of Chloropiperidines as Potential Anticancer Agents., 10 (4): [PMID:30996795] [10.1021/acsmedchemlett.8b00580] |
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